tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate

C21H37NO4Si — CID 102461192

IUPACtert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)CC=CC[C@H]12
InChIInChI=1S/C21H37NO4Si/c1-14(26-27(8,9)21(5,6)7)17-15-12-10-11-13-16(22(15)18(17)23)19(24)25-20(2,3)4/h10-11,14-17H,12-13H2,1-9H3/t14-,15-,16-,17-/m1/s1
InChIKeyFSFADHJLRIJVHO-QBPKDAKJSA-N
MW395.62 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate

tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate (PubChem CID 102461192) has the molecular formula C21H37NO4Si and a molecular weight of 395.62 g/mol. Its IUPAC name is tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
PubChem CID102461192
Molecular FormulaC21H37NO4Si
Molecular Weight395.62 g/mol
Exact Mass395.25
IUPAC Nametert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)CC=CC[C@H]12
InChIInChI=1S/C21H37NO4Si/c1-14(26-27(8,9)21(5,6)7)17-15-12-10-11-13-16(22(15)18(17)23)19(24)25-20(2,3)4/h10-11,14-17H,12-13H2,1-9H3/t14-,15-,16-,17-/m1/s1
InChIKeyFSFADHJLRIJVHO-QBPKDAKJSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
CID 67755645
methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70356134
tert-butyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-1-carboxylate
CID 11372630
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 177385780
tert-butyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 134842895
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14257185
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 66952836
1-acetyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 141372311
tert-butyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 10550231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate?
The IUPAC name of tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate (CID 102461192) is tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)CC=CC[C@H]12.
What is the InChIKey of tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate?
The InChIKey is FSFADHJLRIJVHO-QBPKDAKJSA-N. The full InChI is InChI=1S/C21H37NO4Si/c1-14(26-27(8,9)21(5,6)7)17-15-12-10-11-13-16(22(15)18(17)23)19(24)25-20(2,3)4/h10-11,14-17H,12-13H2,1-9H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate?
tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate has a molecular weight of 395.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate is sourced from PubChem (CID 102461192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).